MMsINC Database Search


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MMsINC code: MMs01958504

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(CC(=O)NCCC)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C23H19N3O3/c1-2-10-24-20(27)13-29-14-7-8-19-18(12-14)16-9-11-25-21-15-5-3-4-6-17(15)23(28)26(19)22(16)21/h3-9,11-12H,2,10,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9084 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.81415	SlogP: 3.7634	Reactive groups: 0

Topological Properties
Globularity: 0.00402383	Sterimol/B1: 2.37787	Sterimol/B2: 2.3815	Sterimol/B3: 4.66079
Sterimol/B4: 6.11475	Sterimol/L: 22.4296

Surface and Volume Properties
Accessible surface: 653.442	Positive charged surface: 396.152	Negative charged surface: 239.972	Volume: 361.25
Hydrophobic surface: 524.384	Hydrophilic surface: 129.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.